Molecule card · MolClass #81031
JFD 03977
JFD 03977: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- JFD 03977Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81031
- InChIKey
- XIBVZDQNZWSPDV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2cc(c(OC(=O)c1ccc(o1)Br)c(c2)Br)Br
- Standard InChI
- InChI=1S/C12H4Br3NO3/c13-7-3-6(5-16)4-8(14)11(7)19-12(17)9-1-2-10(15)18-9/h1-4H
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- Diloxanide furoate#1959
- 1913315#11327
- 1913316#11329
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.351
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03977